3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride

• ChemBase ID: 258863
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: N(C(C(=O)O)C(C)C)Cc1cc(ccc1)C.Cl
• Canonical SMILES: CC(C(C(=O)O)NCc1cccc(c1)C)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-9(2)12(13(15)16)14-8-11-6-4-5-10(3)7-11;/h4-7,9,12,14H,8H2,1-3H3,(H,15,16);1H
• InChIKey: RIURKBAUEGFJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride
• IUPAC Traditional name: 3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride
• Synonyms: 3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11798838
• PubChem SID: 164314773
• PubChem CID: 42935489

CALCULATED PROPERTIES

• Acid pKa: 2.2841496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.507947
• LogD (pH = 7.4): 0.50750834
• Log P: 0.50807893
• Molar Refractivity: 63.9213 cm^3
• Polarizability: 25.174873 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.303

Product Information

• Purity: 95%